methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate

C17H26N2O2 — CID 155060398

IUPACmethyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cc(C(C)C)nn3C)(CC1)CC2
InChIInChI=1S/C17H26N2O2/c1-12(2)13-11-14(19(3)18-13)16-5-8-17(9-6-16,10-7-16)15(20)21-4/h11-12H,5-10H2,1-4H3
InChIKeyCOLOXYQGHBFUGB-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.31
Rot. Bonds3

About methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 155060398) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID155060398
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cc(C(C)C)nn3C)(CC1)CC2
InChIInChI=1S/C17H26N2O2/c1-12(2)13-11-14(19(3)18-13)16-5-8-17(9-6-16,10-7-16)15(20)21-4/h11-12H,5-10H2,1-4H3
InChIKeyCOLOXYQGHBFUGB-UHFFFAOYSA-N
XLogP3.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(1,1-Difluoroethyl)-2-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde
CID 154682930
4-[5-(1,1-Difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carbaldehyde
CID 154683306
Methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate
CID 154683362
Methyl 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060348
Methyl 4-[5-(1,1-difluoroethyl)-2-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060380
Methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060409
4-[3-(1-Fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde
CID 155060454
Methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060679
Methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate
CID 155064352
Methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 160786043
Methyl 9-(1-ethyl-3-hexyl-1h-pyrazol-5-yl)nonanoate
CID 176515757
methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 134715916

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate (CID 155060398) is methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3cc(C(C)C)nn3C)(CC1)CC2.
What is the InChIKey of methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is COLOXYQGHBFUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)13-11-14(19(3)18-13)16-5-8-17(9-6-16,10-7-16)15(20)21-4/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 155060398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).